4-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid

C22H24N4O3 — CID 72904029

IUPAC4-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid
SMILESCc1cc(C)n2nc(C)c(C(=O)N3CCCC(c4ccc(C(=O)O)cc4)C3)c2n1
InChIInChI=1S/C22H24N4O3/c1-13-11-14(2)26-20(23-13)19(15(3)24-26)21(27)25-10-4-5-18(12-25)16-6-8-17(9-7-16)22(28)29/h6-9,11,18H,4-5,10,12H2,1-3H3,(H,28,29)
InChIKeyAYKQUDGMBGKYAL-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.37
Rot. Bonds3

About 4-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid

4-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid (PubChem CID 72904029) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid
PubChem CID72904029
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name4-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid
SMILESCc1cc(C)n2nc(C)c(C(=O)N3CCCC(c4ccc(C(=O)O)cc4)C3)c2n1
InChIInChI=1S/C22H24N4O3/c1-13-11-14(2)26-20(23-13)19(15(3)24-26)21(27)25-10-4-5-18(12-25)16-6-8-17(9-7-16)22(28)29/h6-9,11,18H,4-5,10,12H2,1-3H3,(H,28,29)
InChIKeyAYKQUDGMBGKYAL-UHFFFAOYSA-N
XLogP3.37
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-aminopiperidin-1-yl)-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 119379880
4-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid
CID 72878672
(4-aminopiperidin-1-yl)-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 119375224
[3-(aminomethyl)pyrrolidin-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 119485616
(4-pyrrolidin-1-ylpiperidin-1-yl)-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 75461979
[4-(aminomethyl)piperidin-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 119423559
4-[(3R)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl]benzoic acid
CID 97188266
4-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl]benzoic acid
CID 72844801
[(3R,5R)-3,5-dihydroxypiperidin-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 162634235
[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 164698009
N-[3-[(3S)-3-hydroxypiperidine-1-carbonyl]phenyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 97260290
4-[(3R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97196981

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid (CID 72904029) is 4-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid is Cc1cc(C)n2nc(C)c(C(=O)N3CCCC(c4ccc(C(=O)O)cc4)C3)c2n1.
What is the InChIKey of 4-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid?
The InChIKey is AYKQUDGMBGKYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-13-11-14(2)26-20(23-13)19(15(3)24-26)21(27)25-10-4-5-18(12-25)16-6-8-17(9-7-16)22(28)29/h6-9,11,18H,4-5,10,12H2,1-3H3,(H,28,29).
What are the key properties of 4-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid?
4-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid has a molecular weight of 392.46 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72904029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).